Information card for entry 4020681

Structure parameters

• Formula: C22 H25 B F4 S2
• Calculated formula: C22 H25 B F4 S2
• SMILES: [S+]1(c2c(Sc3c1cccc3)cccc2)C#CCCCCCCCC.[B](F)(F)(F)[F-]
• Title of publication: Adducts of Thianthrene- and Phenoxathiin Cation Radical Tetrafluoroborates to 1-Alkynes. Structures and Formation of 1-(5-Thianthreniumyl)- and 1-(10-Phenoxathiiniumyl)alkynes on Alumina Leading to α-Ketoylides and α-Ketols
• Authors of publication: Paramashivappa Rangappa; Henry J. Shine; John N. Marx; Teyeb Ould-Ely; Anna T. Kelly; Kenton H. Whitmire
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 9764 - 9770
• a: 20.296 ± 0.004 Å
• b: 13.134 ± 0.002 Å
• c: 18.991 ± 0.003 Å
• α: 90°
• β: 116.989 ± 0.003°
• γ: 90°
• Cell volume: 4511.1 ± 1.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No